[Wien] Wannier functions

[Ruben Weht]

Dear Dr. Blaha,

Thanks a lot for your, as usual, very kind and precise
answer.

OK, we will start to have a look at lapw0 and lapw2.
If you don't mind, surely we'll have more question
regarding this subject in short.

Best and thanks again,

                      Ruben 

> I would not recommend lapw7, as it supports only the old LAPW
> basis (no  APW+lo). Furthermore I don't think it helps to get psi
> on some grid in real space.
> 
> I'd use a mixture of lapw2 and some parts of lapw0.
> 
> lapw2 has of course all the wavefucntions calculated (before it
> calculates the  density) and all you need is to print out the
> Alm, Blm, Clm coefficients for  the selected eigenvalues.
> 
> The overlap integral is then done inside the sphere
> "analytically" (or  semi-analytically) using orthogonality
> constrains of radial wave functions and  spherical harmonics.
> In the interstitial you do it similar as in lapw0 by FFT and
> stepfunctions  (like in rean0).
> 
> 
> 
> Ruben Weht schrieb:
>> Dear Wien users and developers,
>> 
>> We want to explore the possibility to calculate the Wannier
>> functions from a result obtained by Wien2k.
>> To do that we need to evaluate the overlap matrices between
>> two Kohn-Sham eigenvalues at different k points.
>> We wonder if anybody has already implemented or studied
>> this possibility.
>> 
>> In case not, we have in mind to do it using the methodology
>> implemented in lapw7, to calculate the wave functions,
>> and then to evaluate those overlap matrices. 
>> Do you think it is feasible?.
>> 
>> Thanking you in advance for your help,
>> 
>>           Ruben
>> 
>> _______________________________________________
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>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> -- 
> 
>                                        P.Blaha
>
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> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060
> Vienna Phone: +43-1-58801-15671             FAX:
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> Email: blaha at theochem.tuwien.ac.at    WWW:
> http://info.tuwien.ac.at/theochem/
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|  Ruben Weht                                   |
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